6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione

C22H26FN7O2 — CID 16610489

IUPAC6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN7O2/c1-15-14-30-18-19(25(2)22(32)26(3)20(18)31)24-21(30)29(15)13-10-27-8-11-28(12-9-27)17-6-4-16(23)5-7-17/h4-7,14H,8-13H2,1-3H3
InChIKeyVSDNAQLGKYJDGT-UHFFFAOYSA-N
MW439.50 g/mol
LogP0.96
Rot. Bonds4

About 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione

6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16610489) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16610489
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN7O2/c1-15-14-30-18-19(25(2)22(32)26(3)20(18)31)24-21(30)29(15)13-10-27-8-11-28(12-9-27)17-6-4-16(23)5-7-17/h4-7,14H,8-13H2,1-3H3
InChIKeyVSDNAQLGKYJDGT-UHFFFAOYSA-N
XLogP0.96
TPSA72.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805102
6-(2-hydroxyethyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 709796
2-[3-(azepan-1-yl)propyl]-6-(4-fluorophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16813415
6-[2-(dimethylamino)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;2,4,7-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;trimethyl-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)ethyl]azanium
CID 160977600
2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]purino[7,8-a]imidazole-1,3-dione
CID 17497963
6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610172
6-(4-fluorophenyl)-4,7-dimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 7152019
4,6,7-trimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16810086
6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 4891036
6-[3-(dimethylamino)propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4969814
2-[(2,6-dichlorophenyl)methyl]-4,7-dimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16811884
4,7-dimethyl-6-(2-morpholin-4-ylethyl)-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 16616211

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 16610489) is 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is VSDNAQLGKYJDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-15-14-30-18-19(25(2)22(32)26(3)20(18)31)24-21(30)29(15)13-10-27-8-11-28(12-9-27)17-6-4-16(23)5-7-17/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 439.50 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16610489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).